Nature Publishing Group (NPG), the scientific publishing arm of Macmillan Publishers Ltd., is interested in automating processes within ChemDraw, a chemical structure drawing program. NPG currently uses ChemDraw for collecting chemical structures from authors, collating those materials and creating exports of individual compounds for use in production systems as well as information delivery to external databases. The current process is manual; NPG would like an automated solution.
An initial round of development work by the makers of ChemDraw has already been completed and produced a tool that nearly, but not completely, addresses NPG's needs. Some modifications still need to be made that I will attempt to describe below.
The VB code itself is short and the actual modifications I trust are not very difficult. I don't expect the project to take more than a day's effort.
THE TOOL NOW:
1. A master .cdx (ChemDraw) file is provided by NPG containing a set of ChemDraw structures each grouped with a text box containing the compound number, and either the systematic name, the IUPAC name (chemical names) or both.
2. The tool seperates the components.
3. The tool then takes the newly created .cdx files associated with the individual structures and creates .cml, .gif and .mol files for each structure (the tool just leverages these standard ChemDraw outputs).
4. It then processes the text associated with each structure and converts it to a spread sheet for cross-referencing the structures with the naming information in a tab-delimited file format.
THE MODIFIED TOOL:
1. A master .cdx file as well as an initial tab-delimited file is provided by NPG. The .cdx file contains the structure drawing and the compound number only. The tab-delimited file contains the compound number and chemical names.
2. The tool seperates the components of the .cdx file (doesnt look for chemical name anymore just compound number)
3. (this is the same) The tool then takes the newly created .cdx files associated with the individual structures and creates .cml, .gif and .mol files for each
structure (the tool just leverages these standard ChemDraw outputs).
[login to view URL] the comound numbers in both the master .cdx and tab-delimited file as an index, the tool creates a new spread sheet matching the correct .mol file output names with the correct chemical names.
The tool requires ChemDraw 9 Ultra in order to run. It is much prefered if the contractor supplies his/her own copy.
Source code and further details of the tool available upon bid & request.